3-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid

C13H16N2O5S — CID 82991240

IUPAC3-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid
SMILESCCNC(=O)c1ccc(SCC(C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5S/c1-3-14-12(16)9-4-5-11(10(6-9)15(19)20)21-7-8(2)13(17)18/h4-6,8H,3,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyMSLHAGPFYWDHQE-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.16
Rot. Bonds7

About 3-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid

3-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 82991240) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid
PubChem CID82991240
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name3-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid
SMILESCCNC(=O)c1ccc(SCC(C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5S/c1-3-14-12(16)9-4-5-11(10(6-9)15(19)20)21-7-8(2)13(17)18/h4-6,8H,3,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyMSLHAGPFYWDHQE-UHFFFAOYSA-N
XLogP2.16
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
CID 82991232
2-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid
CID 82991242
3-(2,3-dihydroxypropylsulfanyl)-N-ethyl-4-nitrobenzamide
CID 82988484
2-[5-(ethylcarbamoyl)-2-nitrophenyl]sulfanylpropanoic acid
CID 82988613
2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid
CID 82988342
(2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid
CID 107833210
N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 83032433
N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 119383540
N-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119506710
N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide
CID 82993350
4-[2-(dimethylamino)propylamino]-N-ethyl-3-nitrobenzamide
CID 82991749
N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide
CID 82990993

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid (CID 82991240) is 3-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid is CCNC(=O)c1ccc(SCC(C)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is MSLHAGPFYWDHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-3-14-12(16)9-4-5-11(10(6-9)15(19)20)21-7-8(2)13(17)18/h4-6,8H,3,7H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 3-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid?
3-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 312.35 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethylcarbamoyl)-2-nitrophenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 82991240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).